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- W2034686056 abstract "With periodic density functional theory calculations, we examined the ring opening of methylcyclopentane to n-hexane via an αγ-adsorbed metallacyclobutane intermediate over the stepped model surface Pt(3 2 2). The crucial barrier of C–C scission along this pathway was calculated as low as 79 kJ mol−1, that is, about 20 kJ mol−1 lower than the value for analogous steps via ααββ-adsorbed intermediates on the way to 2- or 3-methylpentane on Pt(2 1 1). Thus, at step sites of Pt surfaces, formation of (unbranched) n-hexane seems to be more favorable than formation of branched hexanes." @default.
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- W2034686056 date "2013-03-01" @default.
- W2034686056 modified "2023-09-26" @default.
- W2034686056 title "Formation of n-hexane from methylcyclopentane via a metallacyclobutane intermediate at step sites of Pt surfaces: Mechanism from first-principles calculations" @default.
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- W2034686056 doi "https://doi.org/10.1016/j.jcat.2012.11.033" @default.
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